Pressure Tensor Trajectories for Adaptive Green-Kubo Viscosity Analysis of HMN

This dataset contains pressure tensor time series obtained from equilibrium molecular dynamics (EMD) simulations of 2,2,4,4,6,8,8-heptamethylnonane (HMN) at 100 °C and six pressures (0.1, 34.5, 69, 146, 224, and 301 MPa). The simulations employ independently initialized replicas, with pressure tensor components sampled at 1 fs intervals and averaged over consecutive intervals of 100 timesteps. The resulting time series are used to calculate viscosity through the Green-Kubo formalism and assess temporal and statistical convergence using an adaptive analysis framework. The dataset is organized by pressure and simulation replica. The associated Python analysis code is available at https://doi.org/10.5281/zenodo.22671587. The data support the manuscript An Adaptive Green–Kubo Framework for Equilibrium Viscosity: Convergence and Relaxation-Time Scaling.